flutianil_CONF2_water

Title:	flutianil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401589
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF2_water
S	-0.046194	1.425141	2.313882
S	0.841908	2.462191	-0.482205
F	3.588072	2.984533	-0.892145
F	3.827103	-3.021964	0.664577
F	1.710041	-2.679557	0.809642
F	2.600636	-3.124208	-1.093533
O	-1.659332	-1.536358	-0.401562
N	-2.209515	0.528108	1.269087
N	-1.835147	1.197388	-2.560084
C	-2.243970	-0.004489	2.632568
C	-1.363468	0.905908	3.456732
C	-1.070900	1.144853	0.929316
C	-3.182476	0.063760	0.346458
C	-2.895909	-1.022062	-0.490341
C	-0.641336	1.545789	-0.320044
C	-4.433402	0.657630	0.323304
C	-3.877671	-1.476085	-1.365491
C	-5.413352	0.196652	-0.542338
C	-5.124565	-0.866934	-1.383516
C	2.112586	1.226542	-0.482108
C	1.917855	-0.125951	-0.247438
C	3.008004	-0.987529	-0.195491
C	3.410251	1.676029	-0.675602
C	-1.332179	1.322098	-1.522798
C	4.297589	-0.511207	-0.397469
C	4.500439	0.836765	-0.644663
C	2.786776	-2.448058	0.050220
C	-1.251030	-2.469701	-1.389018
H	-1.872692	-1.032436	2.633686
H	-3.268293	-0.003081	2.999832
H	-1.899534	1.786592	3.806724
H	-0.923219	0.391306	4.307221
H	-4.632947	1.489000	0.986986
H	-3.685135	-2.300868	-2.037630
H	-6.387311	0.665554	-0.559637
H	-5.877024	-1.235715	-2.068154
H	0.911110	-0.496589	-0.105520
H	5.154016	-1.169759	-0.363417
H	5.494835	1.232088	-0.803518
H	-0.206867	-2.692700	-1.192085
H	-1.339394	-2.052865	-2.394733
H	-1.823189	-3.397921	-1.332097

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C12	1.745167
S1	C11	1.819593
S2	C20	1.772414
S2	C15	1.751029
F3	C23	1.338168
F4	C27	1.337566
F5	C27	1.337786
F6	C27	1.341640
O7	C28	1.418770
O7	C14	1.342201
N8	C13	1.418984
N8	C10	1.464216
N8	C12	1.338754
N9	C24	1.159522
C10	H30	1.088174
C10	H29	1.092943
C10	C11	1.511077
C11	H31	1.088791
C11	H32	1.087183
C12	C15	1.380643
C13	C16	1.384931
C13	C14	1.400487
C14	C17	1.391359
C15	C24	1.404962
C16	C18	1.386412
C16	H33	1.082344
C17	H34	1.081253
C17	C19	1.387852
C18	H35	1.081094
C18	C19	1.386432
C19	H36	1.082092
C20	C23	1.386872
C20	C21	1.386444
C21	C22	1.390482
C21	H37	1.082150
C22	C27	1.497485
C22	C25	1.389499
C23	C26	1.376165
C25	H38	1.080887
C25	C26	1.385381
C26	H39	1.081822
C28	H40	1.085720
C28	H42	1.091878
C28	H41	1.092256

Solvation input


CPCM Dielectric	-0.03963159Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2113.08088018	Eh
Nuclear Repulsion	3112.63014812	Eh
Electronic Energy	-5225.71102830	Eh
One Electron Energy	-9099.21117285	Eh
Two Electron Energy	3873.50014456	Eh
Potential Energy	-4219.72304318	Eh
Kinetic Energy	2106.64216301	Eh
Virial Ratio	2.00305639
Dispersion correction	-0.025986747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35927	29.39319	-0.96608
y	-2.99306	1.46312	-1.52994
z	3.92732	-0.75857	3.16875
μ [Debye]			9.27495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.08088018	Eh
Final Single Point Energy	-2113.10686692
CPCM Dielectric	-0.03963159	Eh
Nuclear Repulsion	3112.63014812	Eh
Dispersion correction	-0.025986747	Eh

Report data

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